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Compound Detail

CHEMBL129513

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CC1(C)C2CC[C@@]1(CC(=O)N1CCC3(C=Cc4ccccc43)CC1)C(=O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129513
Phase Preclinical
Structure Type MOL
InChI Key QZKDOLFDPNDPMR-VCUSLETLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
4.36
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29NO2
MW 363.50
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.44

Activity Summary

IC50 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL3996
 IC50 6.12 6.12 760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor IC50 = 760.0 nM 6.12 Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine... 1331449

Literature References

PubMed DOI Target Context # Activities
1331449 10.1021/jm00099a020 Vasopressin receptor 2
1331449 10.1021/jm00099a020 Oxytocin receptor 1

Data from ChEMBL 36 via Core Engine